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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

Qwen3-235B @ 1M tokens on AMD MI355X

CHUNDER: Enabling Million-Token Qwen3 Serving on AMD ROCm

CUDA++ for the NVIDIA DGX Spark

Reverse Engineering the CUDA Software Stack: A Clean-Room GPU Machine-Code Toolchain for the NVIDIA GB10

ATTUNE: Agentic Throughput Tuning for LLM Training

ATTUNE: Agentic Throughput Tuning for LLM Training

HPCAgent-Bench: A Framework for Sound Benchmarking of Code-Optimizing Agents, Harnesses, and Skills

HPCAgent-Bench: A Framework for Sound Benchmarking of Code-Optimizing Agents, Harnesses, and Skills

Brian2 Atlas

A Unified Intermediate Representation and Execution Architecture for Heterogeneous and Distributed Neural Simulation

AgentGarten: Code Worlds for Evolving Agents

AgentGarten: Code Worlds for Evolving Agents

KernelLens: Automated Triton-to-C++ Compiler for Enterprise Inference Runtimes

KernelLens: Deploying Triton Kernels to C++ Inference Engines

KernelZero: Co-Evolving Proposer and Coder for Continuously Improved GPU Kernel Generation

KernelZero: Co-Evolving Proposer and Coder for Continuously Improved GPU Kernel Generation

Introduction to Computer Vision

Introduction to Computer Vision

ACT: Accelerator Compiler Toolkit

Automatically Generating ML Compiler Backends from Tensor Accelerator ISA Descriptions

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